9BPF

Crystal structure of main protease of SARS-CoV-2 complexed with inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	93.15
Detector technology	PIXEL
Collection date	2024-04-25
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	45.489, 53.703, 114.802
Unit cell angles	90.00, 101.08, 90.00

Refinement procedure

Resolution	34.330 - 2.000
R-factor	0.2304
Rwork	0.228
R-free	0.27830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.159
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.330	34.330	2.120
High resolution limit [Å]	2.000	5.930	2.000
Rmerge	0.034	0.021	0.194
Rmeas	0.048	0.030	0.274
Number of reflections	36558	831	3551
<I/σ(I)>	6.85
Completeness [%]	98.4
Redundancy	6.9
CC(1/2)	0.999	0.998	0.911

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	0.22 M NH4Cl, 0.1 M HEPES, 22% PEG6,000